Crystallography Open Database

Information card for entry 4508947

Preview

Coordinates	4508947.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H18 Cl2 N2 O2
Calculated formula	C8 H18 Cl2 N2 O2
SMILES	Cc1c(C)[nH+]c(C)c(C)[nH+]1.[Cl-].O.[Cl-].O
Title of publication	Charge-Modulated Associates of Anionic Donors with Cationic π-Acceptors: Crystal Structures of Ternary Synthons Leading to Molecular Wires
Authors of publication	Lu, Jianjiang; Kochi, Jay K.
Journal of publication	Crystal Growth & Design
Year of publication	2009
Journal volume	9
Journal issue	1
Pages of publication	291
a	6.68 ± 0.005 Å
b	10.633 ± 0.009 Å
c	9.205 ± 0.007 Å
α	90°
β	105.819 ± 0.018°
γ	90°
Cell volume	629.1 ± 0.9 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0567
Residual factor for significantly intense reflections	0.0449
Weighted residual factors for significantly intense reflections	0.1157
Weighted residual factors for all reflections included in the refinement	0.1241
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179625 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/89.	4508947.cif
97033	2014-01-29	cif/ Adding structures of 4508947 via cif-deposit CGI script.	4508947.cif